N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H23FN4OS — CID 17402542

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23FN4OS/c1-13(18(25)21-12-11-14-7-3-2-4-8-14)26-19-22-17(23-24-19)15-9-5-6-10-16(15)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyLTQDJZVVHUFIPS-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.10
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17402542) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17402542
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23FN4OS/c1-13(18(25)21-12-11-14-7-3-2-4-8-14)26-19-22-17(23-24-19)15-9-5-6-10-16(15)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyLTQDJZVVHUFIPS-UHFFFAOYSA-N
XLogP4.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818262
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4814912
(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954127
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7770456
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11915151
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954188
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2105401
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2087753

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17402542) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LTQDJZVVHUFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-13(18(25)21-12-11-14-7-3-2-4-8-14)26-19-22-17(23-24-19)15-9-5-6-10-16(15)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 374.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17402542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).